论文部分内容阅读
利用准经典轨线方法,在Prudente等人发表的LiH2体系势能面[Chem.Phys.Lett.474,18(2009)]上研究了原子分子反应H/D/T+LiH→HH/HD/HT+Li的立体动力学性质.在不同碰撞能下分别计算了该反应的反应截面,以及碰撞能为0.25eV时的微分反应截面、角分布P(θr)、P(φr)和P(θr,φr).计算结果表明,随着碰撞能和攻击原子质量的增加,反应截面逐渐减小.对于所选定的碰撞能,当攻击原子质量增加时,反应产物向前散射趋势增强,向后散射的趋势几乎保持不变,产物的转动角动量j′取向程度增强并且定向于y轴负方向.
The atomic-molecular reaction H / D / T + LiH → HH / HD / HT has been studied using the quasi-classical trajectory method on the LiH2 system potential energy surface published by Prudente et al. [Chem. Phys. Lett. 478, 18 (2009) + Li. The reaction cross-sections of the reaction were calculated under different collision energies, and the differential cross section, angular distribution P (θr), P (φr) and P (θr, φr) .The calculated results show that the reaction cross section decreases gradually with the increase of the collision energy and the mass of attack atom.For the selected collision energy, when the mass of attack atom increases, the forward scattering tendency of the reaction product increases and the backscattering Tends to remain almost unchanged, and the degree of orientation of the rotational angular momentum j ’of the product is enhanced and oriented in the negative direction of the y-axis.